LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d metal shear simulation

units		metal
boundary	s s p

atom_style	atomic
lattice		fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region		box block 0 16.0 0 10.0 0 2.828427
create_box	3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
  1 by 1 by 1 MPI processor grid

lattice		fcc 3.52 orient	x 1 0 0 orient y 0 1 1 orient z 0 -1 1 		origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms	1 box
Created 1912 atoms
  Time spent = 0.001899 secs

pair_style	eam
pair_coeff	* * Ni_u3.eam
Reading potential file Ni_u3.eam with DATE: 2007-06-11

neighbor	0.3 bin
neigh_modify	delay 5

region		lower block INF INF INF 0.9 INF INF
region		upper block INF INF 6.1 INF INF INF
group		lower region lower
264 atoms in group lower
group		upper region upper
264 atoms in group upper
group		boundary union lower upper
528 atoms in group boundary
group		mobile subtract all boundary
1384 atoms in group mobile

set		group lower type 2
  264 settings made for type
set		group upper type 3
  264 settings made for type

# void

#region		void cylinder z 8 5 2.5 INF INF
#delete_atoms	region void

# temp controllers

compute		new3d mobile temp
compute		new2d mobile temp/partial 0 1 1

# equilibrate

velocity	mobile create 300.0 5812775 temp new3d
fix		1 all nve
fix		2 boundary setforce 0.0 0.0 0.0

fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new3d

thermo		25
thermo_modify	temp new3d
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)

timestep	0.001
run		100
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.1
  ghost atom cutoff = 5.1
  binsize = 2.55, bins = 23 14 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eam, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.49 | 3.49 | 3.49 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0          300   -8317.4367            0   -8263.8067   -7100.7667     19547.02 
      25    220.34459   -8272.5701            0   -8233.1798    5168.6655     19547.02 
      50          300   -8237.7876            0   -8184.1576    13741.264    19686.493 
      75    292.67269   -8229.8093            0   -8177.4891    14319.387    19744.946 
     100          300   -8245.8191            0    -8192.189    9034.8776    19778.592 
Loop time of 0.284035 on 1 procs for 100 steps with 1912 atoms

Performance: 30.419 ns/day, 0.789 hours/ns, 352.069 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.26775    | 0.26775    | 0.26775    |   0.0 | 94.27
Neigh   | 0.0096006  | 0.0096006  | 0.0096006  |   0.0 |  3.38
Comm    | 0.0018885  | 0.0018885  | 0.0018885  |   0.0 |  0.66
Output  | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 |   0.0 |  0.03
Modify  | 0.0035083  | 0.0035083  | 0.0035083  |   0.0 |  1.24
Other   |            | 0.001191   |            |       |  0.42

Nlocal:    1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2122 ave 2122 max 2122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    45975 ave 45975 max 45975 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 45975
Ave neighs/atom = 24.0455
Neighbor list builds = 4
Dangerous builds = 0

# shear

velocity	upper set 1.0 0 0
velocity	mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes

unfix		3
fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new2d

#dump		1 all atom 100 dump.shear

#dump		2 all image 100 image.*.jpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify	2 pad 4

#dump		3 all movie 100 movie.mpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify	3 pad 4

thermo		100
thermo_modify	temp new2d
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)

reset_timestep	0
run		3000
Per MPI rank memory allocation (min/avg/max) = 3.492 | 3.492 | 3.492 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0    298.42546   -8245.8191            0   -8210.2533    8056.2702     19786.12 
     100          300    -8260.779            0   -8225.0257    3180.8817     19817.51 
     200    298.49477   -8257.8274            0   -8222.2534    1700.0333    19934.216 
     300    296.80877    -8250.217            0   -8214.8439    -335.0728    20058.906 
     400     306.4648   -8245.2088            0   -8208.6849    12.980341    20142.437 
     500    298.68513   -8240.2265            0   -8204.6298    724.74628    20168.921 
     600    302.36747   -8230.4475            0    -8194.412    4008.1803    20287.313 
     700          300   -8222.0049            0   -8186.2515    6769.0085    20413.548 
     800    303.21455   -8210.9809            0   -8174.8444    8151.2853    20518.069 
     900    297.73976   -8197.2227            0   -8161.7387    10762.493    20642.656 
    1000          300   -8180.7322            0   -8144.9788    14223.501    20768.465 
    1100    305.90212   -8166.6385            0   -8130.1817    18071.031    20883.281 
    1200    295.28708   -8152.0566            0    -8116.865    21319.983     21009.09 
    1300          300    -8141.735            0   -8105.9817    22789.953    21123.905 
    1400          300   -8130.0945            0   -8094.3412    23506.161      21254.6 
    1500          300    -8125.491            0   -8089.7376    21984.112     21364.53 
    1600          300   -8129.0114            0   -8093.2581    18298.088    21494.003 
    1700          300   -8151.5114            0    -8115.758    11476.041    21608.819 
    1800          300   -8160.1734            0     -8124.42    7531.8995    21732.185 
    1900    309.49207   -8153.8281            0   -8116.9435    8365.4734    21865.322 
    2000          300    -8160.422            0   -8124.6687    5899.5578    21983.802 
    2100    308.20427   -8156.5089            0   -8119.7778    4890.4919    22102.282 
    2200          300   -8157.3295            0   -8121.5761    2430.2444    22223.205 
    2300          300   -8162.8531            0   -8127.0998   -196.01631    22340.464 
    2400    309.85806   -8165.8024            0   -8128.8741   -1402.5251     22463.83 
    2500          300   -8168.8805            0   -8133.1271   -60.525408     22599.41 
    2600          300   -8161.8771            0   -8126.1237    2356.1773    22720.333 
    2700          300   -8165.9618            0   -8130.2084    239.23169    22841.256 
    2800    306.61457   -8165.9986            0    -8129.457   -2360.5296    22954.851 
    2900    305.42952   -8161.9351            0   -8125.5347   -6928.3135    23081.881 
    3000     292.3109   -8156.8668            0   -8122.0298   -9481.3532    23197.918 
Loop time of 8.5487 on 1 procs for 3000 steps with 1912 atoms

Performance: 30.320 ns/day, 0.792 hours/ns, 350.931 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7964     | 7.7964     | 7.7964     |   0.0 | 91.20
Neigh   | 0.54999    | 0.54999    | 0.54999    |   0.0 |  6.43
Comm    | 0.061907   | 0.061907   | 0.061907   |   0.0 |  0.72
Output  | 0.00085449 | 0.00085449 | 0.00085449 |   0.0 |  0.01
Modify  | 0.10321    | 0.10321    | 0.10321    |   0.0 |  1.21
Other   |            | 0.03637    |            |       |  0.43

Nlocal:    1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2095 ave 2095 max 2095 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    45027 ave 45027 max 45027 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 45027
Ave neighs/atom = 23.5497
Neighbor list builds = 222
Dangerous builds = 0
Total wall time: 0:00:08
